4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid

C18H25NO3 — CID 20991971

IUPAC4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
SMILESCC1(C)CC2CC(C)(CN2COc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H25NO3/c1-17(2)8-14-9-18(3,10-17)11-19(14)12-22-15-6-4-13(5-7-15)16(20)21/h4-7,14H,8-12H2,1-3H3,(H,20,21)
InChIKeyNNFDCRAWNXMALQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.62
Rot. Bonds4

About 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid

4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid (PubChem CID 20991971) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
PubChem CID20991971
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid
SMILESCC1(C)CC2CC(C)(CN2COc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H25NO3/c1-17(2)8-14-9-18(3,10-17)11-19(14)12-22-15-6-4-13(5-7-15)16(20)21/h4-7,14H,8-12H2,1-3H3,(H,20,21)
InChIKeyNNFDCRAWNXMALQ-UHFFFAOYSA-N
XLogP3.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(2R)-2-hydroxy-3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propoxy]phenyl]propan-1-one
CID 124723257
2-[3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)propoxy]benzoic acid
CID 22681056
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
(2R)-1-phenoxy-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-ol
CID 8008086
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
2-[4-(4-methylphenoxy)phenoxy]-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11915299
2-[4-(4-methylphenoxy)phenoxy]-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 4113428
4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
CID 24963336
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072
(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 98126003
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxy-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 11906825

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid?
The IUPAC name of 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid (CID 20991971) is 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid.
What is the SMILES notation for 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid?
The canonical SMILES for 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid is CC1(C)CC2CC(C)(CN2COc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid?
The InChIKey is NNFDCRAWNXMALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2)8-14-9-18(3,10-17)11-19(14)12-22-15-6-4-13(5-7-15)16(20)21/h4-7,14H,8-12H2,1-3H3,(H,20,21).
What are the key properties of 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid?
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methoxy]benzoic acid is sourced from PubChem (CID 20991971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).